相关论文: Lead monoxide $\alpha$-PbO: electronic properties …

We perform a detailed study of the electronic structure of Fe$_{1-x}$O at moderate values of $x$. Our results evidence that the Fe vacancies introduce significant local modifications of the structural, electronic and magnetic features, that…

A detailed understanding of the carrier dynamics and emission characteristics of organic-inorganic lead halide perovskites is critical for their optoelectronic and energy harvesting applications. In this work, we reveal the impact of the…

Band gap anomaly is a well-known issue in lead chalcogenides PbX (X=S, Se, Te, Po). Combining ab initio calculations and tight-binding (TB) method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is…

We apply the Dynamical Mean Field Theory to the problem of charge ordering. In the normal state as well as in the Charge Ordered (CO) state the existence of polarons, i.e. electrons strongly coupled to local lattice deformation, is…

Though ubiquitous in minerals of igneous and high-grade metamorphic rocks, peroxy defects have been widely overlooked in the past. The charge carriers of interest are positive holes, chemically equivalent to O$^-$ in a matrix of O$^{2-}$,…

We report that in unannealed LaAlO3/SrTiO3 (LAO/STO) heterostructures the critical thickness for the appearance of the two-dimensional electron gas can be less than 4 unit cell (uc), the interface is conducting even for STO substrates with…

The spinel Li4Ti5O12 (LTO) has emerged as a promising anode material for the next generation of all-solid-state Li-ion batteries (ASSB), primarily due to its characteristic "zero strain" charge/discharge behavior and exceptional cycling…

Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density functional theory calculations, self-consistent thermodynamic simulations, and various experimental techniques. Unintentional p-type…

The structure, electronic and dynamic properties of the two layered alpha (litharge) and beta (massicot) phases of PbO have been studied by density functional methods. The role of London dispersion interactions as leading component of the…

The original electronic structure of the Pb$^{2+}$ ion explains its particular structural role in crystalline phases and silicate glasses. After a description of the structural role of lead in crystalline phases (PbO, silicates), this…

The candidate magnetoelectric Pb3Mn7O15 has a structure consisting of 1/3 filled Kagome layers linked by ribbons of edge-sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic…

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…

Lithium niobate (LiNbO$_3$, LN) plays an important role in holographic storage, and molybdenum doped LiNbO$_3$ (LN:Mo) is an excellent candidate for holographic data storage. In this paper, the basic features of Mo doped LiNbO$_3$, such as…

Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…

In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…

The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic, or are induced by the addition of dopants. We…

The dynamic interplay between light and electric field control of charge states lies at the heart of developing multifunctional optoelectronic devices. While persistent photoconductivity (PPC) and gate-voltage (VG)-induced electron trapping…

The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…

We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…

We report on the characterization of Pt-YBa$_2$Cu$_3$O$_{7-\delta}$ interfaces, focusing on how oxygen vacancies content ($\delta$) affects electrical transport mechanisms. Our study examines four Pt-YBa$_2$Cu$_3$O$_{7-\delta}$ samples with…